3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)-2H-chromen-2-one , CAS No.301308-64-5

CAS: 301308-64-5 Cat. No.: B1276569 Molecular Weight: 392.5

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1CCN(CC1)CC2=C(C=CC3=C2OC(=O)C(=C3)C4=NC5=CC=CC=C5S4)O
• IUPAC Name: 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
• InChIKey: WAIRTCPWJZEOEL-UHFFFAOYSA-N
• INCHI: 1S/C22H20N2O3S/c25-18-9-8-14-12-15(21-23-17-6-2-3-7-19(17)28-21)22(26)27-20(14)16(18)13-24-10-4-1-5-11-24/h2-3,6-9,12,25H,1,4-5,10-11,13H2
• Molecular Weight: 392.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Coumarins and derivatives
      • Subclass Hydroxycoumarins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Hydroxycoumarins
• Intermediate Tree Nodes: Not available
• Direct Parent: 7-hydroxycoumarins
• Alternative Parents: 1-benzopyrans Benzothiazoles Pyranones and derivatives Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Piperidines Thiazoles Heteroaromatic compounds Trialkylamines Lactones Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 7-hydroxycoumarin - 1-benzopyran - Benzopyran - 1,3-benzothiazole - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Pyranone - Benzenoid - Pyran - Piperidine - Heteroaromatic compound - Thiazole - Azole - Tertiary aliphatic amine - Tertiary amine - Lactone - Oxacycle - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 392.500 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 392.119 Da
• Monoisotopic Mass: 392.119 Da
• Topological Polar Surface Area: 90.900 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 621.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1